TaCu3Te4
Elasticity Data ELAMP-ID: mp-9295 · Space group: P-43m (#215)
Basic Information
Formula
TaCu3Te4
MP-ID
mp-9295
Elements
3
Sites
8
Density
6.9185
g/cm³
Volume
211.69
ų
Cell a
5.9598
Å
Cell b
5.9598
Å
Cell c
5.9598
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.86 | 5.9598 | 47.4 | (1,0,0) |
| 21.08 | 4.2142 | 9.7 | (1,1,0) |
| 25.89 | 3.4409 | 83.0 | (1,1,1) |
| 29.99 | 2.9799 | 2.0 | (2,0,0) |
| 33.63 | 2.6653 | 36.8 | (2,1,0) |
| 36.94 | 2.4331 | 5.3 | (2,1,1) |
| 42.92 | 2.1071 | 100.0 | (2,2,0) |
| 45.67 | 1.9866 | 16.5 | (3,0,0) |
| 48.29 | 1.8847 | 2.2 | (3,1,0) |
| 50.81 | 1.7970 | 38.1 | (3,1,1) |
| 55.60 | 1.6530 | 4.3 | (3,2,0) |
| 57.89 | 1.5928 | 3.2 | (3,2,1) |
| 62.32 | 1.4900 | 16.0 | (4,0,0) |
| 64.46 | 1.4455 | 11.2 | (3,2,2) |
| 66.57 | 1.4047 | 1.9 | (3,3,0) |
| 68.64 | 1.3673 | 15.0 | (3,3,1) |
| 72.71 | 1.3005 | 7.7 | (4,2,1) |
| 78.65 | 1.2165 | 32.0 | (4,2,2) |
| 80.60 | 1.1920 | 4.0 | (4,3,0) |
| 82.53 | 1.1688 | 2.1 | (4,3,1) |
| 84.46 | 1.1470 | 11.3 | (3,3,3) |
| 88.31 | 1.1067 | 6.3 | (4,3,2) |
Energy Properties
Formation Energy/atom
-0.47451
eV/atom
Energy/atom
-5.06673
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1759
eV/atom
Volume/atom
26.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.141
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
34.708
GPa
GVRH
19.870
GPa
Young's Modulus E
50.058
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.747
Vickers Hardness Est.
2.985
GPa
Ductility
Ductile
Anisotropy
0.006
Lame λ
21.461
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0060
Homogeneous Poisson ν
0.2600
Debye Temperature
251.0
K
Sound Velocity
1,883.6
m/s
Homogeneity
0.2600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9295
Reference Citation
The crystal structure and related material properties of TaCu3Te4 were obtained from the Materials Project database (MP-ID: mp-9295, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95981266
_cell_length_b 5.95981266
_cell_length_c 5.95981266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3Te4
_chemical_formula_sum 'Ta1 Cu3 Te4'
_cell_volume 211.68877278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.25647736 0.74352264 0.74352264 1.0
Te Te5 1 0.25647736 0.25647736 0.25647736 1.0
Te Te6 1 0.74352264 0.25647736 0.74352264 1.0
Te Te7 1 0.74352264 0.74352264 0.25647736 1.0
